N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 529900
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)N[C@@H](Cc1c[nH]c2c1cccc2)CO
• Canonical SMILES: OC[C@H](Cc1c[nH]c2c1cccc2)NC(=O)c1n[nH]c2c1CCCC2
• InChI: InChI=1S/C19H22N4O2/c24-11-13(9-12-10-20-16-7-3-1-5-14(12)16)21-19(25)18-15-6-2-4-8-17(15)22-23-18/h1,3,5,7,10,13,20,24H,2,4,6,8-9,11H2,(H,21,25)(H,22,23)/t13-/m0/s1
• InChIKey: PSGSODFPZCKRQO-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• 别名: N-[(1S)-2-hydroxy-1-(1H-indol-3-ylmethyl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.033615
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 2.4355016
• LogD (pH = 7.4): 2.4355047
• Log P: 2.4355056
• 摩尔折射率: 97.2788 cm^3
• 极化性: 37.394974 Å^3
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 4
• Log P: 1.52
• LOG S: -2.97
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 5